Surface structure effects on chemisorption properties of Pt overlayers on Ni and Co

N.J. CASTELLANI; G.F. CABEZA; P. LEGARÉ

Recent Research Developments in QUANTUM CHEMISTRY - Vol 3

Transworld Research Network

Lugar: Kerala (India); Año: 2002; p. 1 - 14

great scientific and technological interests in various fields such as magnetism and catalysis. The reason is that they reveal electronic and consequently chemical original properties. It is important to track the fundamental origin of this, as it would open the possibility to build tailored materials for highly directed applications. A first objective is to understand the role played by both structural and chemical effects in these systems. We chose to examine the case of Pt overlayers deposited on crystalline faces of Ni and Co. In this paper, we show how this can be modeled for study with theoretical method. Then we present and analyze the local electronic structure of the surface atoms. We characterize the chemical properties by the adsorption energies of H2 and CO on these surfaces. These results are compared to data from the pure components. We show how the chemical behavior of the bimetallic system can be related to the electronic changes.2 and CO on these surfaces. These results are compared to data from the pure components. We show how the chemical behavior of the bimetallic system can be related to the electronic changes.